CID 565178

2-(chloromethyl)-5-methoxy-4h-pyran-4-one

Structural Information

Molecular Formula
C7H7ClO3
SMILES
COC1=COC(=CC1=O)CCl
InChI
InChI=1S/C7H7ClO3/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4H,3H2,1H3
InChIKey
ZZYXUGFBXVXINX-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-methoxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

174.00838 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.01566 127.7
[M+Na]+ 196.99760 138.9
[M-H]- 173.00110 132.9
[M+NH4]+ 192.04220 148.2
[M+K]+ 212.97154 137.5
[M+H-H2O]+ 157.00564 123.5
[M+HCOO]- 219.00658 148.4
[M+CH3COO]- 233.02223 176.6
[M+Na-2H]- 194.98305 136.3
[M]+ 174.00783 133.9
[M]- 174.00893 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe